(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C13H26N4O5 — CID 175778157

IUPAC(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@@H](N)CCN)C(=O)O
InChIInChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)16-7-5-9(11(19)20)17-10(18)8(15)4-6-14/h8-9H,4-7,14-15H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyGEXAIARHWIDUGO-IUCAKERBSA-N
MW318.37 g/mol
LogP-0.85
Rot. Bonds8

About (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175778157) has the molecular formula C13H26N4O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID175778157
Molecular FormulaC13H26N4O5
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC Name(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@@H](N)CCN)C(=O)O
InChIInChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)16-7-5-9(11(19)20)17-10(18)8(15)4-6-14/h8-9H,4-7,14-15H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyGEXAIARHWIDUGO-IUCAKERBSA-N
XLogP-0.85
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175843433
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175825996
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
CID 139252847
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175778157) is (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@@H](N)CCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GEXAIARHWIDUGO-IUCAKERBSA-N. The full InChI is InChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)16-7-5-9(11(19)20)17-10(18)8(15)4-6-14/h8-9H,4-7,14-15H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of -0.85, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175778157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).