(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

C14H27N5O5 — CID 146381888

IUPAC(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N5O5/c1-8(11(21)22)18-10(20)9(6-5-7-17-12(15)16)19-13(23)24-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)(H4,15,16,17)/t8-,9+/m0/s1
InChIKeyANRNWTPZEWDMBN-DTWKUNHWSA-N
MW345.40 g/mol
LogP-0.48
Rot. Bonds8

About (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid

(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (PubChem CID 146381888) has the molecular formula C14H27N5O5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
PubChem CID146381888
Molecular FormulaC14H27N5O5
Molecular Weight345.40 g/mol
Exact Mass345.20
IUPAC Name(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N5O5/c1-8(11(21)22)18-10(20)9(6-5-7-17-12(15)16)19-13(23)24-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)(H4,15,16,17)/t8-,9+/m0/s1
InChIKeyANRNWTPZEWDMBN-DTWKUNHWSA-N
XLogP-0.48
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18485162
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18233395
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18238550
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 175723724
2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 58855683
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18501302
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18240996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (CID 146381888) is (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The InChIKey is ANRNWTPZEWDMBN-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H27N5O5/c1-8(11(21)22)18-10(20)9(6-5-7-17-12(15)16)19-13(23)24-14(2,3)4/h8-9H,5-7H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)(H4,15,16,17)/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of -0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).