(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid

C14H27N3O5 — CID 170607216

IUPAC(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H27N3O5/c1-14(2,3)22-13(21)17-9-5-4-8-16-11(18)7-6-10(15)12(19)20/h10H,4-9,15H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyATHHYSVXXJKCMD-JTQLQIEISA-N
MW317.39 g/mol
LogP0.60
Rot. Bonds9

About (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid (PubChem CID 170607216) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
PubChem CID170607216
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Name(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H27N3O5/c1-14(2,3)22-13(21)17-9-5-4-8-16-11(18)7-6-10(15)12(19)20/h10H,4-9,15H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyATHHYSVXXJKCMD-JTQLQIEISA-N
XLogP0.60
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 87111804
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid (CID 170607216) is (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NCCCCNC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid?
The InChIKey is ATHHYSVXXJKCMD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27N3O5/c1-14(2,3)22-13(21)17-9-5-4-8-16-11(18)7-6-10(15)12(19)20/h10H,4-9,15H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid has a molecular weight of 317.39 g/mol, XLogP of 0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 170607216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).