(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid

C18H29N3O5S — CID 18609579

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)CCCCN)[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C18H29N3O5S/c1-18(2,3)26-17(25)21(15(22)13(20)8-4-5-9-19)14(16(23)24)11-12-7-6-10-27-12/h6-7,10,13-14H,4-5,8-9,11,19-20H2,1-3H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyGACIDCZVKPYBDA-KBPBESRZSA-N
MW399.51 g/mol
LogP1.96
Rot. Bonds9

About (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid

(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 18609579) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID18609579
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)CCCCN)[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C18H29N3O5S/c1-18(2,3)26-17(25)21(15(22)13(20)8-4-5-9-19)14(16(23)24)11-12-7-6-10-27-12/h6-7,10,13-14H,4-5,8-9,11,19-20H2,1-3H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyGACIDCZVKPYBDA-KBPBESRZSA-N
XLogP1.96
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamate
CID 11716536
(S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-thiophen-2-yl-propionic acid
CID 10787059
3-(Thien-2-yl)-L-alanine, N-BOC protected
CID 2734484
(S)-2-[(S)-5-((R)-2-Amino-3-mercapto-propionylamino)-2-thiophen-2-ylmethyl-pentanoylamino]-4-methylsulfanyl-butyric acid
CID 10049294
(S)-2-[(R)-5-((R)-2-Amino-3-mercapto-propionylamino)-2-thiophen-2-ylmethyl-pentanoylamino]-4-methylsulfanyl-butyric acid
CID 44326590
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
CID 2761683
Methyl 2-acetamido-3-thiophen-2-ylpropanoate
CID 14460613
methyl (2R)-2-acetamido-3-thiophen-2-ylpropanoate
CID 638957
N-Boc-beta-(2-thienyl)-DL-alanine
CID 5035100
Boc-D-2-thienylalanine
CID 7017898
methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate
CID 10868026
Methyl (r)-2-[(tert.-butyloxy)carbonylamino]-3-(2-thienyl)propanoate
CID 59745629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 18609579) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid is CC(C)(C)OC(=O)N(C(=O)[C@@H](N)CCCCN)[C@@H](Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is GACIDCZVKPYBDA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-18(2,3)26-17(25)21(15(22)13(20)8-4-5-9-19)14(16(23)24)11-12-7-6-10-27-12/h6-7,10,13-14H,4-5,8-9,11,19-20H2,1-3H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 399.51 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 18609579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).